GENERAL INFO

Title: 000206701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -966.330657994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6057 -2.6776 0.7417 3.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5499 -89.8359 -94.6871 -2.9462 -1.3800 -0.4475

JOB |

Energies

Energy Value Units
SCF Done: -966.330671381 Eh
Zero-point correction 0.201319 Eh
Thermal correction to Energy 0.215735 Eh
Thermal correction to Enthalpy 0.216679 Eh
Thermal correction to Gibbs Free Energy 0.158773 Eh
Sum of electronic and zero-point Energies -966.129353 Eh
Sum of electronic and thermal Energies -966.114937 Eh
Sum of electronic and thermal Enthalpies -966.113993 Eh
Sum of electronic and thermal Free Energies -966.171899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5359 2.7152 0.8400 3.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0785 -90.9300 -94.4639 -2.4096 1.2878 0.8859

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